[Pw_forum] linmin error#2

[Stefano de Gironcoli]

Patricia Paredes wrote:

> with respect to this message,
> let me see if i'm right:
> ibrav=0
> celldm(1) in atomic units

ok

> then, cell parameters in units of celldm,

right

>
> and...
> ?atomic positions??
> are they in units of celldm or in units of cell vectors??
>

atomic positions are in cartesian coordinates in unit of celldm(1)
unless the ltaucry variable in the namelist is set .true..
In this later case (ltaucry=.true.) atomic positions are given in crystal
coordinates.
x1 x2 x3 means x1*at1 + x2*at2 + x3*at3 where at1,at2,at3 are the
3 fundamental direct lattice vectors.

stefano